5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole

C11H11F2N3 — CID 123645784

IUPAC5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole
SMILESCc1ccc(-c2ncn[nH]2)c(C)c1C(F)F
InChIInChI=1S/C11H11F2N3/c1-6-3-4-8(11-14-5-15-16-11)7(2)9(6)10(12)13/h3-5,10H,1-2H3,(H,14,15,16)
InChIKeyPELBWYMHBSOIDP-UHFFFAOYSA-N
MW223.23 g/mol
LogP3.03
Rot. Bonds2

About 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole

5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole (PubChem CID 123645784) has the molecular formula C11H11F2N3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole
PubChem CID123645784
Molecular FormulaC11H11F2N3
Molecular Weight223.23 g/mol
Exact Mass223.09
IUPAC Name5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole
SMILESCc1ccc(-c2ncn[nH]2)c(C)c1C(F)F
InChIInChI=1S/C11H11F2N3/c1-6-3-4-8(11-14-5-15-16-11)7(2)9(6)10(12)13/h3-5,10H,1-2H3,(H,14,15,16)
InChIKeyPELBWYMHBSOIDP-UHFFFAOYSA-N
XLogP3.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole (CID 123645784) is 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole is Cc1ccc(-c2ncn[nH]2)c(C)c1C(F)F.
What is the InChIKey of 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole?
The InChIKey is PELBWYMHBSOIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3/c1-6-3-4-8(11-14-5-15-16-11)7(2)9(6)10(12)13/h3-5,10H,1-2H3,(H,14,15,16).
What are the key properties of 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole?
5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole has a molecular weight of 223.23 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)-2,4-dimethylphenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 123645784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).